Synthesis, redox properties, and electronic coupling in the diferrocene aza-dipyrromethene and azaBODIPY donor-acceptor dyad with direct ferrocene-α-pyrrole bond

Inorg Chem. 2014 May 5;53(9):4751-5. doi: 10.1021/ic500526k. Epub 2014 Apr 21.

Abstract

3,3'-Diferrocenylazadipyrromethene (3) and corresponding difluoroboryl (azaBODIPY) complex (4) were synthesized in several steps from ferrocenecarbaldehyde, following the well-explored chalcone-type synthetic approach. The novel diiron complexes, in which ferrocene groups are directly connected to the α-pyrrolic positions were characterized by a variety of spectroscopic techniques, electrochemistry, spectroelectrochemistry, and X-ray crystallography, while their electronic structure, redox properties, and UV-vis spectra were correlated with the density functional theory (DFT) and time-dependent DFT calculations.